FAIRMol

Z31546662

ID 1136

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (9)
2D structure

SMILES: O=C(N/N=C(\O)c1csc(N2CCOCC2)n1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12

Formula: C24H20ClN5O3S | MW: 493.97600000000017

LogP: 4.497900000000003 | TPSA: 99.94000000000001

HBA/HBD: 7/2 | RotB: 5

InChIKey: ZAPRJFNPGOEDBB-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Metal chelator Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×4 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator ×2 P-gp efflux flag

Functional group

Carbonyl Amide Tertiary amine Chlorine Imine Ether

Ring system

Benzene ×2 Pyridine Quinoline Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.959563-
DOCK_BASE_INTER_RANK-0.694922-
DOCK_BASE_INTER_RANK-0.722263-
DOCK_BASE_INTER_RANK-0.765976-
DOCK_BASE_INTER_RANK-0.555035-
DOCK_BASE_INTER_RANK-0.916605-
DOCK_BASE_INTER_RANK-0.826889-
DOCK_BASE_INTER_RANK-0.638310-
DOCK_BASE_INTER_RANK-0.718694-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.759767-
DOCK_FINAL_RANK2.581671-
DOCK_FINAL_RANK2.623146-
DOCK_FINAL_RANK4.248767-
DOCK_FINAL_RANK1.495955-
DOCK_FINAL_RANK2.727526-
DOCK_FINAL_RANK1.051162-
DOCK_FINAL_RANK2.624803-
DOCK_FINAL_RANK2.912625-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER891-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR831-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR611-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.638517-
DOCK_MAX_CLASH_OVERLAP0.638517-
DOCK_MAX_CLASH_OVERLAP0.638714-
DOCK_MAX_CLASH_OVERLAP0.639801-
DOCK_MAX_CLASH_OVERLAP0.638560-
DOCK_MAX_CLASH_OVERLAP0.638587-
DOCK_MAX_CLASH_OVERLAP0.638423-
DOCK_MAX_CLASH_OVERLAP0.638422-
DOCK_MAX_CLASH_OVERLAP0.639926-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.527332-
DOCK_PRE_RANK4.144683-
DOCK_PRE_RANK1.434686-
DOCK_PRE_RANK0.924106-
DOCK_PRE_RANK2.791352-
DOCK_PRE_RANK2.705311-
DOCK_PRE_RANK2.508361-
DOCK_PRE_RANK2.586751-
DOCK_PRE_RANK2.615719-
DOCK_PRIMARY_POSE_ID2004-
DOCK_PRIMARY_POSE_ID7427-
DOCK_PRIMARY_POSE_ID10135-
DOCK_PRIMARY_POSE_ID2684-
DOCK_PRIMARY_POSE_ID4025-
DOCK_PRIMARY_POSE_ID13530-
DOCK_PRIMARY_POSE_ID6051-
DOCK_PRIMARY_POSE_ID3362-
DOCK_PRIMARY_POSE_ID12178-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t06-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:TYR114;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR83;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:TYR114;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:SER89;A:THR184;A:THR86;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:SER86;B:THR180;B:THR61;B:THR83;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA77;B:ALA90;B:ARG74;B:ASN208;B:GLU82;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:TRP81;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:THR397-
DOCK_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1csc(N2CCOCC2)n1-
DOCK_SCAFFOLDO=C(NN=Cc1csc(N2CCOCC2)n1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1csc(N2CCOCC2)n1-
DOCK_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1csc(N2CCOCC2)n1-
DOCK_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1csc(N2CCOCC2)n1-
DOCK_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1csc(N2CCOCC2)n1-
DOCK_SCAFFOLDO=C(NN=Cc1csc(N2CCOCC2)n1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NN=Cc1cc(-c2ccccc2)nc2ccccc12)c1csc(N2CCOCC2)n1-
DOCK_SCAFFOLDO=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1csc(N2CCOCC2)n1-
DOCK_SCORE-30.961500-
DOCK_SCORE-23.863200-
DOCK_SCORE-23.877400-
DOCK_SCORE-20.346000-
DOCK_SCORE-30.328700-
DOCK_SCORE-20.126800-
DOCK_SCORE-27.204500-
DOCK_SCORE-25.381700-
DOCK_SCORE-32.182600-
DOCK_SCORE_INTER-23.627300-
DOCK_SCORE_INTER-31.164600-
DOCK_SCORE_INTER-24.435600-
DOCK_SCORE_INTER-26.043200-
DOCK_SCORE_INTER-28.114200-
DOCK_SCORE_INTER-24.556900-
DOCK_SCORE_INTER-18.871200-
DOCK_SCORE_INTER-21.702500-
DOCK_SCORE_INTER-32.625100-
DOCK_SCORE_INTER_KCAL-5.183555-
DOCK_SCORE_INTER_KCAL-5.836345-
DOCK_SCORE_INTER_KCAL-6.714964-
DOCK_SCORE_INTER_KCAL-4.507311-
DOCK_SCORE_INTER_KCAL-6.220314-
DOCK_SCORE_INTER_KCAL-7.443540-
DOCK_SCORE_INTER_KCAL-5.865317-
DOCK_SCORE_INTER_KCAL-7.792375-
DOCK_SCORE_INTER_KCAL-5.643286-
DOCK_SCORE_INTER_NORM-0.694922-
DOCK_SCORE_INTER_NORM-0.555035-
DOCK_SCORE_INTER_NORM-0.718694-
DOCK_SCORE_INTER_NORM-0.826889-
DOCK_SCORE_INTER_NORM-0.638310-
DOCK_SCORE_INTER_NORM-0.959563-
DOCK_SCORE_INTER_NORM-0.722263-
DOCK_SCORE_INTER_NORM-0.916605-
DOCK_SCORE_INTER_NORM-0.765976-
DOCK_SCORE_INTRA-2.768900-
DOCK_SCORE_INTRA4.210890-
DOCK_SCORE_INTRA0.442508-
DOCK_SCORE_INTRA-1.944170-
DOCK_SCORE_INTRA1.556420-
DOCK_SCORE_INTRA-1.255590-
DOCK_SCORE_INTRA-2.174850-
DOCK_SCORE_INTRA0.835862-
DOCK_SCORE_INTRA-2.847240-
DOCK_SCORE_INTRA_KCAL0.105691-
DOCK_SCORE_INTRA_KCAL-0.464357-
DOCK_SCORE_INTRA_KCAL-0.299893-
DOCK_SCORE_INTRA_KCAL0.371745-
DOCK_SCORE_INTRA_KCAL-0.661341-
DOCK_SCORE_INTRA_KCAL0.199642-
DOCK_SCORE_INTRA_KCAL-0.680052-
DOCK_SCORE_INTRA_KCAL1.005754-
DOCK_SCORE_INTRA_KCAL-0.519454-
DOCK_SCORE_INTRA_NORM-0.036929-
DOCK_SCORE_INTRA_NORM0.024584-
DOCK_SCORE_INTRA_NORM0.123850-
DOCK_SCORE_INTRA_NORM0.013015-
DOCK_SCORE_INTRA_NORM-0.057182-
DOCK_SCORE_INTRA_NORM0.045777-
DOCK_SCORE_INTRA_NORM-0.081438-
DOCK_SCORE_INTRA_NORM-0.083742-
DOCK_SCORE_INTRA_NORM-0.063966-
DOCK_SCORE_KCAL-6.497686-
DOCK_SCORE_KCAL-5.703021-
DOCK_SCORE_KCAL-7.686685-
DOCK_SCORE_KCAL-6.062318-
DOCK_SCORE_KCAL-7.395030-
DOCK_SCORE_KCAL-5.699630-
DOCK_SCORE_KCAL-4.859561-
DOCK_SCORE_KCAL-7.243889-
DOCK_SCORE_KCAL-4.807206-
DOCK_SCORE_NORM-0.598413-
DOCK_SCORE_NORM-0.800132-
DOCK_SCORE_NORM-0.910631-
DOCK_SCORE_NORM-0.892021-
DOCK_SCORE_NORM-0.701858-
DOCK_SCORE_NORM-0.591964-
DOCK_SCORE_NORM-0.746521-
DOCK_SCORE_NORM-0.946548-
DOCK_SCORE_NORM-0.702276-
DOCK_SCORE_RESTR0.623591-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.189807-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.005583-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.018341-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H20ClN5O3S-
DOCK_SOURCE_FORMULAC24H20ClN5O3S-
DOCK_SOURCE_FORMULAC24H20ClN5O3S-
DOCK_SOURCE_FORMULAC24H20ClN5O3S-
DOCK_SOURCE_FORMULAC24H20ClN5O3S-
DOCK_SOURCE_FORMULAC24H20ClN5O3S-
DOCK_SOURCE_FORMULAC24H20ClN5O3S-
DOCK_SOURCE_FORMULAC24H20ClN5O3S-
DOCK_SOURCE_FORMULAC24H20ClN5O3S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP4.497900-
DOCK_SOURCE_LOGP4.497900-
DOCK_SOURCE_LOGP3.923100-
DOCK_SOURCE_LOGP3.923100-
DOCK_SOURCE_LOGP3.923100-
DOCK_SOURCE_LOGP3.923100-
DOCK_SOURCE_LOGP3.923100-
DOCK_SOURCE_LOGP3.923100-
DOCK_SOURCE_LOGP4.497900-
DOCK_SOURCE_MW493.976000-
DOCK_SOURCE_MW493.976000-
DOCK_SOURCE_MW493.976000-
DOCK_SOURCE_MW493.976000-
DOCK_SOURCE_MW493.976000-
DOCK_SOURCE_MW493.976000-
DOCK_SOURCE_MW493.976000-
DOCK_SOURCE_MW493.976000-
DOCK_SOURCE_MW493.976000-
DOCK_SOURCE_NAMEZ31546662-
DOCK_SOURCE_NAMEZ31546662-
DOCK_SOURCE_NAMEZ31546662-
DOCK_SOURCE_NAMEZ31546662-
DOCK_SOURCE_NAMEZ31546662-
DOCK_SOURCE_NAMEZ31546662-
DOCK_SOURCE_NAMEZ31546662-
DOCK_SOURCE_NAMEZ31546662-
DOCK_SOURCE_NAMEZ31546662-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA96.450000-
DOCK_SOURCE_TPSA99.940000-
DOCK_SOURCE_TPSA99.940000-
DOCK_SOURCE_TPSA96.450000-
DOCK_SOURCE_TPSA96.450000-
DOCK_SOURCE_TPSA99.940000-
DOCK_SOURCE_TPSA96.450000-
DOCK_SOURCE_TPSA96.450000-
DOCK_SOURCE_TPSA96.450000-
DOCK_STRAIN_DELTA65.872911-
DOCK_STRAIN_DELTA57.351268-
DOCK_STRAIN_DELTA54.833764-
DOCK_STRAIN_DELTA36.913939-
DOCK_STRAIN_DELTA45.218119-
DOCK_STRAIN_DELTA40.034077-
DOCK_STRAIN_DELTA27.526539-
DOCK_STRAIN_DELTA63.753498-
DOCK_STRAIN_DELTA60.249697-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT11-
DOCK_TARGETT06-
DOCK_TARGETT15-
DOCK_TARGETT05-
DOCK_TARGETT09-
DOCK_TARGETT20-
DOCK_TARGETT04-
DOCK_TARGETT18-
EXACT_MASS493.09753818Da
FORMULAC24H20ClN5O3S-
HBA7-
HBD2-
LOGP4.497900000000003-
MOL_WEIGHT493.97600000000017g/mol
QED_SCORE0.24110868227232207-
ROTATABLE_BONDS5-
TPSA99.94000000000001A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T06 T06 selection_import_t06 1
native pose available
 1.051162183249214 -23.8632 16 0.76 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.4959546590231498 -30.3287 13 0.65 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.58167094213282 -32.1826 13 0.76 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.623146021429106 -30.9615 17 0.81 - Best pose
T04 T04 selection_import_t04 1
native pose available
 2.6248033608736447 -27.2045 12 0.63 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.7275256208261216 -23.8774 10 0.77 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.7597669128772693 -25.3817 9 0.69 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.912625357589612 -20.346 12 0.67 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.248767369254387 -20.1268 7 0.88 - Best pose
T06 — T06 1 poses · report selection_import_t06
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
639 1.051162183249214 -0.765976 -23.8632 1 21 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 65.9 Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
649 1.4959546590231498 -0.916605 -30.3287 3 16 13 0.65 0.29 0.20 0.20 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 40.0 Open pose
T05 — T05 1 poses · report selection_import_t05
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
652 2.58167094213282 -0.959563 -32.1826 9 16 13 0.76 0.43 0.50 0.60 - no geometry warning; 14 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 45.2 Open pose
T09 — T09 1 poses · report selection_import_t09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
633 2.623146021429106 -0.826889 -30.9615 3 19 17 0.81 0.29 0.17 0.17 - no geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 27.5 Open pose
T04 — T04 1 poses · report selection_import_t04
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
651 2.6248033608736447 -0.718694 -27.2045 1 13 12 0.63 0.17 0.20 0.20 - no geometry warning; 16 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 54.8 Open pose
T18 — T18 1 poses · report selection_import_t18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
657 2.7275256208261216 -0.63831 -23.8774 6 15 10 0.77 - - - - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 60.2 Open pose
T15 — T15 1 poses · report selection_import_t15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
649 2.7597669128772693 -0.694922 -25.3817 2 17 9 0.69 - - - - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 36.9 Open pose
T11 — T11 1 poses · report selection_import_t11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
653 2.912625357589612 -0.722263 -20.346 5 12 12 0.67 0.40 0.40 0.75 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 63.8 Open pose
T20 — T20 1 poses · report selection_import_t20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
651 4.248767369254387 -0.555035 -20.1268 5 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 57.4 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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